ethyl 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C18H19NO3 — CID 10542027

IUPACethyl 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C18H19NO3/c1-2-21-18(20)17-13-19(12-14-8-4-3-5-9-14)15-10-6-7-11-16(15)22-17/h3-11,17H,2,12-13H2,1H3
InChIKeyLFSYUHOUKZYIHP-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.02
Rot. Bonds4

About ethyl 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

ethyl 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 10542027) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is ethyl 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID10542027
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Nameethyl 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C18H19NO3/c1-2-21-18(20)17-13-19(12-14-8-4-3-5-9-14)15-10-6-7-11-16(15)22-17/h3-11,17H,2,12-13H2,1H3
InChIKeyLFSYUHOUKZYIHP-UHFFFAOYSA-N
XLogP3.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 10542027) is ethyl 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1CN(Cc2ccccc2)c2ccccc2O1.
What is the InChIKey of ethyl 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is LFSYUHOUKZYIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-21-18(20)17-13-19(12-14-8-4-3-5-9-14)15-10-6-7-11-16(15)22-17/h3-11,17H,2,12-13H2,1H3.
What are the key properties of ethyl 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
ethyl 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 10542027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).